6603393
  -OEChem-04192422222D

 48 50  0     0  0  0  0  0  0999 V2000
    4.8975    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    3.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    5.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    7.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5962    4.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    6.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    5.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    6.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    7.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    4.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    4.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1840    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    8.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004    3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    8.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9974    5.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    8.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    8.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    3.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    5.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013    5.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715    5.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    9.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    6.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    2.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    3.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    9.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2433    2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7951    3.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6140    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    5.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
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 16 26  1  0  0  0  0
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 16 31  1  0  0  0  0
 17 27  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAEAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAFgB0AAAHAQIQAAADADBWwQzEYYIEAKiAiJiJHDSgBsggKAdyDgoBJiIKKKAmRGEIAhoiAKIiAcQgIAOgAAAgAAQAAAAAAEAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-3-(5<I>H</I>-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-diethyl-3-(5H-[1,2,4]triazol[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O2S.BrH/c1-3-22(4-2)26(24,25)16-10-7-9-14(12-16)18-20-19-17-11-6-5-8-15(17)13-23(19)21-18;/h5-12H,3-4,13H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
GTNCCCIARFXAPZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
448.05686

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21BrN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN3CC4=CC=CC=C4C3=N2.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN3CC4=CC=CC=C4C3=N2.Br

> <PUBCHEM_CACTVS_TPSA>
76.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.05686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  19  8
12  20  8
14  18  8
14  21  8
15  18  8
15  22  8
19  23  8
20  24  8
21  25  8
22  25  8
23  24  8
5  11  8
5  7  8
7  13  8
8  11  8
8  13  8

$$$$